(3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-(2-azaspiro[3.5]nonan-2-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C33H42ClN5O4 — CID 134311651

About (3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-(2-azaspiro[3.5]nonan-2-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-(2-azaspiro[3.5]nonan-2-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 134311651) has the molecular formula C33H42ClN5O4 and a molecular weight of 608.18 g/mol. Its IUPAC name is (3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-(2-azaspiro[3.5]nonan-2-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-(2-azaspiro[3.5]nonan-2-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 134311651
• Molecular Formula: C33H42ClN5O4
• Molecular Weight: 608.18 g/mol
• Exact Mass: 607.29
• IUPAC Name: (3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-(2-azaspiro[3.5]nonan-2-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: Cc1cc(NC(=O)[C@H](CCN)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)CCC(=O)N2CC3(CCCCC3)C2)ccc1Cl
• InChI: InChI=1S/C33H42ClN5O4/c1-22-17-25(9-10-26(22)34)36-31(42)27(13-16-35)37-32(43)28-18-23-7-3-4-8-24(23)19-39(28)30(41)12-11-29(40)38-20-33(21-38)14-5-2-6-15-33/h3-4,7-10,17,27-28H,2,5-6,11-16,18-21,35H2,1H3,(H,36,42)(H,37,43)/t27-,28-/m0/s1
• InChIKey: UYWXYOBJRLCHCN-NSOVKSMOSA-N
• XLogP: 3.95
• TPSA: 124.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.18
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-(2-azaspiro[3.5]nonan-2-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-(2-azaspiro[3.5]nonan-2-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 134311651) is (3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-(2-azaspiro[3.5]nonan-2-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for (3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-(2-azaspiro[3.5]nonan-2-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-(2-azaspiro[3.5]nonan-2-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cc1cc(NC(=O)[C@H](CCN)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)CCC(=O)N2CC3(CCCCC3)C2)ccc1Cl.

What is the InChIKey of (3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-(2-azaspiro[3.5]nonan-2-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is UYWXYOBJRLCHCN-NSOVKSMOSA-N. The full InChI is InChI=1S/C33H42ClN5O4/c1-22-17-25(9-10-26(22)34)36-31(42)27(13-16-35)37-32(43)28-18-23-7-3-4-8-24(23)19-39(28)30(41)12-11-29(40)38-20-33(21-38)14-5-2-6-15-33/h3-4,7-10,17,27-28H,2,5-6,11-16,18-21,35H2,1H3,(H,36,42)(H,37,43)/t27-,28-/m0/s1.

What are the key properties of (3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-(2-azaspiro[3.5]nonan-2-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

(3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-(2-azaspiro[3.5]nonan-2-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 608.18 g/mol, XLogP of 3.95, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(2S)-4-amino-1-(4-chloro-3-methylanilino)-1-oxobutan-2-yl]-2-[4-(2-azaspiro[3.5]nonan-2-yl)-4-oxobutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 134311651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).